benzyl 2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate

C19H16N2O3S — CID 24832520

IUPACbenzyl 2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
SMILESCc1cccc(-c2csc(NC(=O)C(=O)OCc3ccccc3)n2)c1
InChIInChI=1S/C19H16N2O3S/c1-13-6-5-9-15(10-13)16-12-25-19(20-16)21-17(22)18(23)24-11-14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,20,21,22)
InChIKeyBGLKWQRFKHWMEF-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.80
Rot. Bonds4

About benzyl 2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate

benzyl 2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate (PubChem CID 24832520) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is benzyl 2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Namebenzyl 2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
PubChem CID24832520
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Namebenzyl 2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
SMILESCc1cccc(-c2csc(NC(=O)C(=O)OCc3ccccc3)n2)c1
InChIInChI=1S/C19H16N2O3S/c1-13-6-5-9-15(10-13)16-12-25-19(20-16)21-17(22)18(23)24-11-14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,20,21,22)
InChIKeyBGLKWQRFKHWMEF-UHFFFAOYSA-N
XLogP3.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
The IUPAC name of benzyl 2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate (CID 24832520) is benzyl 2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for benzyl 2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
The canonical SMILES for benzyl 2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate is Cc1cccc(-c2csc(NC(=O)C(=O)OCc3ccccc3)n2)c1.
What is the InChIKey of benzyl 2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
The InChIKey is BGLKWQRFKHWMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-13-6-5-9-15(10-13)16-12-25-19(20-16)21-17(22)18(23)24-11-14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,20,21,22).
What are the key properties of benzyl 2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
benzyl 2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate has a molecular weight of 352.42 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 24832520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).